mlff 使用
例子位置
demo 位置: /share/public/20240306-mlff-test
[pengge@login ~]$ cp -rp /share/public/20240306-mlff-test .
[pengge@login ~]$ cd 20240306-mlff-test/lmpsn/
加载 conda 环境
[pengge@login lmpsn]$ source /share/app/anaconda3/etc/profile.d/conda.sh
[pengge@login lmpsn]$ conda activate PWMLFF
(PWMLFF) [pengge@login lmpsn]$
检查提交脚本
(PWMLFF) [pengge@login lmpsn]$ cat slurm.sh
#!/bin/sh
#SBATCH --partition=cpu
#SBATCH --job-name=mlff
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
module load intel/2020 pwmlff lammps4pwmlff
mpirun -np 16 lmp_mpi -in lammps.in
提交作业
(PWMLFF) [pengge@login lmpsn]$ sbatch slurm.sh
Submitted batch job 990353
(PWMLFF) [pengge@login lmpsn]$ squeue
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
990353 cpu mlff pengge R 0:01 1 cn1